Coarse-grained molecular dynamics provides insight into the interactions of lipids and cholesterol with rhodopsin.
Coarse-grained molecular dynamics provides insight into the interactions of lipids and cholesterol with rhodopsin.
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粗粒度分子动力学可以深入了解脂质和胆固醇与视紫红质的相互作用。
DOI：
10.1007/978-94-007-7423-0_5
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发表时间：
2014
影响因子：
--
通讯作者：
Grossfield,Alan
中科院分区：
文献类型：
--
作者：
Horn,JoshuaN;Kao,Ta-Chun;Grossfield,Alan
蛋白质的功能是结构和动力学之间的复杂相互作用，这可能会受到环境因素和条件的严重影响。这在膜蛋白的情况下尤其如此，例如视觉受体视紫红质。它已被充分证明，脂质头基，多不饱和的尾巴，和胆固醇的浓度在膜中都发挥作用的视紫红质的功能。最近，我们使用全原子模拟，以证明不同的脂质物种有优先的相互作用和可能的结合位点的视紫红质的表面上，与实验一致。然而，模拟的时间尺度有限，这意味着这些结果的统计不确定性很大。因此，我们在这里提出了32个独立的1.6μs粗粒度模拟探索脂质和胆固醇周围的视紫红质和视蛋白，在脂质双层模仿那些自然发现。我们的结果与实验和以前的模拟结果一致，但具有更好的统计确定性。结果表明，结合全原子和粗粒度的模型与实验的价值，提供一个全面的观点的脂质-蛋白质相互作用。
Protein function is a complicated interplay between structure and dynamics, which can be heavily influenced by environmental factors and conditions. This is particularly true in the case of membrane proteins, such as the visual receptor rhodopsin. It has been well documented that lipid headgroups, polyunsaturated tails, and the concentration of cholesterol in membranes all play a role in the function of rhodopsin. Recently, we used all-atom simulations to demonstrate that different lipid species have preferential interactions and possible binding sites on rhodopsin’s surface, consistent with experiment. However, the limited timescales of the simulations meant that the statistical uncertainty of these results was substantial. Accordingly, we present here 32 independent 1.6μs coarse-grained simulations exploring lipids and cholesterols surrounding rhodopsin and opsin, in lipid bilayers mimicking those found naturally. Our results agree with those found experimentally and in previous simulations, but with far better statistical certainty. The results demonstrate the value of combining all-atom and coarse-grained models with experiment to provide a well-rounded view of lipid-protein interactions.